CID 3035428
PubChem CID
3035428
Structure
Molecular Formula
Synonyms
- photobiotin
- DTXSID80903944
- 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[3-(4-azido-2-nitroanilino)propyl-methylamino]propyl]pentanamide
- BRLRJZRHRJEWJY-JERZPMBSSA-N
- Q7187717
Molecular Weight
533.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-08-08
- Modify:2025-01-11
See also: Photobiotin (annotation moved to).
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[3-(4-azido-2-nitroanilino)propyl-methylamino]propyl]pentanamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C23H35N9O4S/c1-31(12-4-10-25-17-9-8-16(29-30-24)14-19(17)32(35)36)13-5-11-26-21(33)7-3-2-6-20-22-18(15-37-20)27-23(34)28-22/h8-9,14,18,20,22,25H,2-7,10-13,15H2,1H3,(H,26,33)(H2,27,28,34)/t18-,20?,22-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
BRLRJZRHRJEWJY-JERZPMBSSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CN(CCCNC1=C(C=C(C=C1)N=[N+]=[N-])[N+](=O)[O-])CCCNC(=O)CCCCC2[C@@H]3[C@H](CS2)NC(=O)N3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C23H35N9O4S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
96087-37-5
- N-(4-azido-2-nitrophenyl)-N',N-biotinyl-3-aminopropyl-N'-methyl-1,3-propanediamine
- photobiotin
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
533.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
533.25327181 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
533.25327181 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
171 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
823
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Photobiotin (annotation moved to)
Affinity Labels
Analogs of those substrates or compounds which bind naturally at the active sites of proteins, enzymes, antibodies, steroids, or physiological receptors. These analogs form a stable covalent bond at the binding site, thereby acting as inhibitors of the proteins or steroids. (See all compounds classified as Affinity Labels.)
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- WikidataPhotobiotinhttps://www.wikidata.org/wiki/Q7187717
- WikipediaPhotobiotinhttps://en.wikipedia.org/wiki/Photobiotin
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlphotobiotinhttps://www.ncbi.nlm.nih.gov/mesh/67045549Affinity Labelshttps://www.ncbi.nlm.nih.gov/mesh/68000345
CONTENTS